Structure Data of Free Polyatomic Molecules
654
C5H9F6NOSi
ED, ab initio and DFT
calculations
ra
C–H
C–F
N–C
N–O
Si–O
Si–C
a
Å )
1.109(15)
1.328(2)
1.430[20] b)
1.450(18)
1.724(8)
1.858(4)
1,1,1,1',1',1'-Hexafluoro-NCs assumed
(trimethylsilyloxy)dimethylamine
N,N-Bis(trifluoromethyl)-O-(trimethylsilyl)hydroxylamine
1,1,1-Trifluoro-N-(trifluoromethyl)-NF
[(trimethylsilyl)oxy]methanamine
F
F
θa
C–Si–C
Si–O–N
O–N–C
C–N–C
F–C–F
H–C–H
tilt(SiMe3) d)
tilt(CF3) e)
τ(CF3) f)
a
deg )
112.9(13)
113.4(19)
102.2(12)
116.2(11)
107.7(2)
108.0 c)
6.2(29)
1.6 c)
3.7(25)
F
F
N
CH3
CH3
O
CH3
Si
F
Local C3v symmetry and no tilt were assumed for the methyl groups. Local C3v symmetry
was also assumed for the Si(CH3)3 and CF3 groups. The Si–O bond is syn with respect to
the nitrogen lone pair.
The nozzle was at room temperature.
a
) Three times the estimated standard errors
including a systematic error.
b
) Not refined, but varied within the given range.
c
) Estimated according to the results of HF/3-21G*
and B3LYP/6-31G* calculations.
d
) Angle between the C3 axis of the Si(CH3)3 group
and the Si–O bond, away from the N atom.
e
) Angle between the C3 axis of the CF3 group and the C–N bond in the CNC plane and
toward the O atom.
f
) Torsional angle of the CF3 group around the C–N bond, τ(CF3) = 0° when CF3 group
is staggered exactly with respect to the opposite N–C bond.
Hertel, T., Jakob, J., Minkwitz, R., Oberhammer, H.: Inorg. Chem. 37 (1998) 5092.
Landolt-Börnstein
New Series II/28D